N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide

C27H34N2 — CID 89024757

IUPACN'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide
SMILESC=C/C=C\C(CC)C1=CC=C(/C(N)=N/C(C2=CCCC=C2)C2C=CC=CC2)CC1
InChIInChI=1S/C27H34N2/c1-3-5-12-21(4-2)22-17-19-25(20-18-22)27(28)29-26(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h3,5-6,8-10,12-13,15-17,19,21,23,26H,1,4,7,11,14,18,20H2,2H3,(H2,28,29)/b12-5-
InChIKeyLILNVCDLNOYBCK-XGICHPGQSA-N
MW386.58 g/mol
LogP6.54
Rot. Bonds8

About N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide

N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide (PubChem CID 89024757) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide
PubChem CID89024757
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC NameN'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide
SMILESC=C/C=C\C(CC)C1=CC=C(/C(N)=N/C(C2=CCCC=C2)C2C=CC=CC2)CC1
InChIInChI=1S/C27H34N2/c1-3-5-12-21(4-2)22-17-19-25(20-18-22)27(28)29-26(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h3,5-6,8-10,12-13,15-17,19,21,23,26H,1,4,7,11,14,18,20H2,2H3,(H2,28,29)/b12-5-
InChIKeyLILNVCDLNOYBCK-XGICHPGQSA-N
XLogP6.54
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide (CID 89024757) is N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide is C=C/C=C\C(CC)C1=CC=C(/C(N)=N/C(C2=CCCC=C2)C2C=CC=CC2)CC1.
What is the InChIKey of N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is LILNVCDLNOYBCK-XGICHPGQSA-N. The full InChI is InChI=1S/C27H34N2/c1-3-5-12-21(4-2)22-17-19-25(20-18-22)27(28)29-26(23-13-8-6-9-14-23)24-15-10-7-11-16-24/h3,5-6,8-10,12-13,15-17,19,21,23,26H,1,4,7,11,14,18,20H2,2H3,(H2,28,29)/b12-5-.
What are the key properties of N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide?
N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 386.58 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)methyl]-4-[(4Z)-hepta-4,6-dien-3-yl]cyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 89024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).